CID 206150

42981-86-2

Structural Information

Molecular Formula
C21H21NO2
SMILES
COC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C=C2)CN4CCCC4
InChI
InChI=1S/C21H21NO2/c1-24-20-11-10-18-17(19(20)14-22-12-4-5-13-22)9-8-15-6-2-3-7-16(15)21(18)23/h2-3,6-11H,4-5,12-14H2,1H3
InChIKey
MHDVOJXHCHDAPC-UHFFFAOYSA-N
Compound name
6-methoxy-7-(pyrrolidin-1-ylmethyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.15723 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 176.8
[M+Na]+ 342.14645 184.8
[M-H]- 318.14995 185.5
[M+NH4]+ 337.19105 193.0
[M+K]+ 358.12039 182.5
[M+H-H2O]+ 302.15449 170.0
[M+HCOO]- 364.15543 196.4
[M+CH3COO]- 378.17108 187.9
[M+Na-2H]- 340.13190 179.7
[M]+ 319.15668 176.2
[M]- 319.15778 176.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.